3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one

C12H19NO2 — CID 130689992

IUPAC3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCC12CCOC2
InChIInChI=1S/C12H19NO2/c1-10(2)8-11(14)13-6-3-4-12(13)5-7-15-9-12/h8H,3-7,9H2,1-2H3
InChIKeyKVHFHLILHKGZOH-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds1

About 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one

3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one (PubChem CID 130689992) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one
PubChem CID130689992
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCC12CCOC2
InChIInChI=1S/C12H19NO2/c1-10(2)8-11(14)13-6-3-4-12(13)5-7-15-9-12/h8H,3-7,9H2,1-2H3
InChIKeyKVHFHLILHKGZOH-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)propan-1-one
CID 126997899
3-amino-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)propan-1-one
CID 130674066
(5R)-1-propan-2-yl-7-oxa-1-azaspiro[4.4]nonane
CID 177187241
1-tert-butyl-7-oxa-1-azaspiro[4.4]nonane
CID 130211344
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
3-(7-oxa-1-azaspiro[4.4]nonan-1-yl)propanal
CID 130727536
1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)propan-2-ol
CID 130627672
2-chloro-1-(9-oxa-1-azaspiro[5.5]undecan-1-yl)ethanone
CID 167746989
9-oxa-6-azaspiro[4.5]decane-6-carbohydrazide
CID 130908950
(5R)-6-propan-2-yl-2-oxa-6-azaspiro[4.5]decane
CID 170024825
(2R)-1-[(5S)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-2-methylpentan-1-one
CID 99841406
6-tert-butyl-2-oxa-6-azaspiro[4.5]decane
CID 162462248

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one (CID 130689992) is 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one is CC(C)=CC(=O)N1CCCC12CCOC2.
What is the InChIKey of 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one?
The InChIKey is KVHFHLILHKGZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(2)8-11(14)13-6-3-4-12(13)5-7-15-9-12/h8H,3-7,9H2,1-2H3.
What are the key properties of 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one?
3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)but-2-en-1-one is sourced from PubChem (CID 130689992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).